Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 57, Issue 5, Pages 1409-1413Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201711890
Keywords
density functional theory; iron oxides; magnetite; surface structures; water adsorption
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Funding
- Deutsche Forschungsgemeinschaft [SFB 1109]
- Fonds der Chemischen Industrie
- North-German Supercomputing Alliance in Berlin and Hannover
- Stiftung Industrieforschung, Humboldt-Universitat zu Berlin
- International Max-Planck Research School Functional Interfaces in Physics and Chemistry
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The initial stages of water adsorption on magnetite Fe3O4(111) surface and the atomic structure of the water/oxide interface remain controversial. Herein, we provide experimental results obtained by infrared reflection-absorption spectroscopy (IRAS) and temperature-programmed desorption (TPD), corroborated by density functional theory (DFT) calculations showing that water readily dissociates on Fe-tet sites to form two hydroxo species. These act as an anchor for water molecules to form a dimer complex which self-assembles into an ordered (2x2) structure. Water ad-layer ordering is rationalized in terms of a cooperative effect induced by a hydrogen-bonding network.
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